N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride

C26H41Cl3N2O2 — CID 17214711

IUPACN',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1.Cl.Cl
InChIInChI=1S/C26H39ClN2O2.2ClH/c1-4-6-15-29(16-7-5-2)17-9-14-28-20-22-12-13-25(26(19-22)30-3)31-21-23-10-8-11-24(27)18-23;;/h8,10-13,18-19,28H,4-7,9,14-17,20-21H2,1-3H3;2*1H
InChIKeyNVXCLWSNICXVGO-UHFFFAOYSA-N
MW519.99 g/mol
LogP7.15
Rot. Bonds16

About N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride

N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride (PubChem CID 17214711) has the molecular formula C26H41Cl3N2O2 and a molecular weight of 519.99 g/mol. Its IUPAC name is N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride.

Molecular Properties

Compound NameN',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
PubChem CID17214711
Molecular FormulaC26H41Cl3N2O2
Molecular Weight519.99 g/mol
Exact Mass518.22
IUPAC NameN',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
SMILESCCCCN(CCCC)CCCNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1.Cl.Cl
InChIInChI=1S/C26H39ClN2O2.2ClH/c1-4-6-15-29(16-7-5-2)17-9-14-28-20-22-12-13-25(26(19-22)30-3)31-21-23-10-8-11-24(27)18-23;;/h8,10-13,18-19,28H,4-7,9,14-17,20-21H2,1-3H3;2*1H
InChIKeyNVXCLWSNICXVGO-UHFFFAOYSA-N
XLogP7.15
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N',N'-dibutyl-N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride
CID 17214703
N',N'-dibutyl-N-[(3,4-dimethoxyphenyl)methyl]propane-1,3-diamine;dihydrochloride
CID 17214443
2-[4-[[3-(dibutylamino)propylamino]methyl]-2-methoxyphenoxy]ethanol;dihydrochloride
CID 17214902
N-[[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 4722820
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17293956
1-[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17293750
N,N'-bis[(3-methoxy-4-phenylmethoxyphenyl)methyl]butane-1,4-diamine
CID 57403137
N-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]octan-1-amine;hydrochloride
CID 17331190
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-3-imidazol-1-ylpropan-1-amine;hydrochloride
CID 17156201
N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 4718175
N',N'-dibutyl-N-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propane-1,3-diamine
CID 17214534
N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17294158

Frequently Asked Questions

What is the IUPAC name of N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
The IUPAC name of N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride (CID 17214711) is N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride.
What is the SMILES notation for N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
The canonical SMILES for N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride is CCCCN(CCCC)CCCNCc1ccc(OCc2cccc(Cl)c2)c(OC)c1.Cl.Cl.
What is the InChIKey of N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
The InChIKey is NVXCLWSNICXVGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39ClN2O2.2ClH/c1-4-6-15-29(16-7-5-2)17-9-14-28-20-22-12-13-25(26(19-22)30-3)31-21-23-10-8-11-24(27)18-23;;/h8,10-13,18-19,28H,4-7,9,14-17,20-21H2,1-3H3;2*1H.
What are the key properties of N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride?
N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride has a molecular weight of 519.99 g/mol, XLogP of 7.15, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dibutyl-N-[[4-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]propane-1,3-diamine;dihydrochloride is sourced from PubChem (CID 17214711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).